REMARK Name = BDB038130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.725 -1.348 2.616 0.00 0.00 -0.297 N ATOM 2 C LIG 1 2.772 -0.909 1.217 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.421 -0.294 0.786 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.230 -1.154 0.996 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.553 -2.305 1.874 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.442 -1.906 3.073 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.939 1.086 4.062 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.707 0.925 5.419 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.488 1.861 6.632 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.788 -0.034 5.762 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.126 -0.787 4.861 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.388 -0.579 3.561 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.286 0.331 3.152 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.901 2.038 3.633 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.821 2.889 4.181 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 7.818 0.523 -2.019 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.389 1.875 -2.379 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.942 2.014 -3.472 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.274 2.906 -1.448 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.823 4.208 -1.794 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.666 2.709 -0.174 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.160 1.447 0.150 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.567 1.221 1.403 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.444 2.243 2.350 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.972 3.497 2.023 0.00 0.00 +0.025 A ATOM 26 C LIG 1 7.567 3.732 0.776 0.00 0.00 +0.028 A ATOM 27 C LIG 1 7.250 0.352 -0.813 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 7.950 -0.448 -2.996 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 7.535 -1.778 -2.723 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 10.839 -2.840 -1.156 0.00 0.00 +0.128 C ATOM 31 N LIG 1 9.801 -2.214 -1.932 0.00 0.00 -0.316 N ATOM 32 H LIG 1 10.044 -1.484 -2.596 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 8.473 -2.549 -1.791 0.00 0.00 +0.250 C ATOM 34 O LIG 1 8.061 -3.403 -1.012 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -0.403 -1.597 -0.253 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -1.533 -0.652 -0.717 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -1.081 0.775 -1.054 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -2.245 1.683 -1.476 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -3.332 0.937 -2.129 0.00 0.00 -0.329 N ATOM 40 C LIG 1 -2.883 -0.246 -2.873 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -2.276 -1.280 -1.921 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -4.580 0.830 -1.509 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -5.726 0.573 -2.277 0.00 0.00 +0.072 A ATOM 44 C LIG 1 -6.999 0.475 -1.699 0.00 0.00 +0.152 A ATOM 45 C LIG 1 -7.093 0.610 -0.308 0.00 0.00 +0.167 A ATOM 46 N LIG 1 -6.009 0.863 0.472 0.00 0.00 -0.245 NA ATOM 47 C LIG 1 -4.807 0.972 -0.140 0.00 0.00 +0.135 A BRANCH 45 48 ATOM 48 C LIG 1 -8.391 0.503 0.466 0.00 0.00 +0.267 C ATOM 49 N LIG 1 -9.514 0.067 -0.209 0.00 0.00 -0.299 N ATOM 50 H LIG 1 -9.461 -0.050 -1.221 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -8.449 0.788 1.662 0.00 0.00 -0.268 OA BRANCH 49 52 ATOM 52 C LIG 1 -10.825 0.027 0.413 0.00 0.00 +0.160 C ATOM 53 C LIG 1 -11.895 -0.086 -0.679 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.681 0.173 -1.863 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -13.141 -0.485 -0.260 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -13.834 -0.575 -0.991 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -13.417 -1.190 0.885 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -14.482 -1.784 1.019 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -12.364 -1.160 1.967 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -10.965 -1.151 1.372 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 45 48 BRANCH 44 61 ATOM 61 O LIG 1 -8.127 0.221 -2.434 0.00 0.00 -0.493 OA ATOM 62 C LIG 1 -8.136 0.731 -3.766 0.00 0.00 +0.277 C ENDBRANCH 44 61 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 12